N'-[1-(4-methyl-2-pyridinyl)ethyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine

C19H28N4 — CID 53324136

IUPACN'-[1-(4-methyl-2-pyridinyl)ethyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine
SMILESCc1ccnc(C(C)N(CCCCN)Cc2ncccc2C)c1
InChIInChI=1S/C19H28N4/c1-15-8-11-22-18(13-15)17(3)23(12-5-4-9-20)14-19-16(2)7-6-10-21-19/h6-8,10-11,13,17H,4-5,9,12,14,20H2,1-3H3
InChIKeyODWVSSSPZXBJFJ-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.40
Rot. Bonds8

About N'-[1-(4-methyl-2-pyridinyl)ethyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine

N'-[1-(4-methyl-2-pyridinyl)ethyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine (PubChem CID 53324136) has the molecular formula C19H28N4 and a molecular weight of 312.46 g/mol. Its IUPAC name is N'-[1-(4-methyl-2-pyridinyl)ethyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[1-(4-methyl-2-pyridinyl)ethyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine
PubChem CID53324136
Molecular FormulaC19H28N4
Molecular Weight312.46 g/mol
Exact Mass312.23
IUPAC NameN'-[1-(4-methyl-2-pyridinyl)ethyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine
SMILESCc1ccnc(C(C)N(CCCCN)Cc2ncccc2C)c1
InChIInChI=1S/C19H28N4/c1-15-8-11-22-18(13-15)17(3)23(12-5-4-9-20)14-19-16(2)7-6-10-21-19/h6-8,10-11,13,17H,4-5,9,12,14,20H2,1-3H3
InChIKeyODWVSSSPZXBJFJ-UHFFFAOYSA-N
XLogP3.40
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-methyl-2-pyridinyl)ethyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine?
The IUPAC name of N'-[1-(4-methyl-2-pyridinyl)ethyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine (CID 53324136) is N'-[1-(4-methyl-2-pyridinyl)ethyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[1-(4-methyl-2-pyridinyl)ethyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine?
The canonical SMILES for N'-[1-(4-methyl-2-pyridinyl)ethyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine is Cc1ccnc(C(C)N(CCCCN)Cc2ncccc2C)c1.
What is the InChIKey of N'-[1-(4-methyl-2-pyridinyl)ethyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine?
The InChIKey is ODWVSSSPZXBJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4/c1-15-8-11-22-18(13-15)17(3)23(12-5-4-9-20)14-19-16(2)7-6-10-21-19/h6-8,10-11,13,17H,4-5,9,12,14,20H2,1-3H3.
What are the key properties of N'-[1-(4-methyl-2-pyridinyl)ethyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine?
N'-[1-(4-methyl-2-pyridinyl)ethyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine has a molecular weight of 312.46 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-methyl-2-pyridinyl)ethyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine is sourced from PubChem (CID 53324136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).